Molecule

ID:62894

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₃O₂
Molecular Mass
219.66866
Exact Mass
219.07745438
Charge
0
InChI
InChI=1S/C8H13N3O2.ClH/c1-6-10-7(13-11-6)8(2)5-9-3-4-12-8;/h9H,3-5H2,1-2H3;1H
InChIKey
QYBOUHHTMAYKOZ-UHFFFAOYSA-N
Canonic Smiles
CC1(CNCCO1)c1nc(no1)C.Cl
Isomeric Smiles
c1(nc(no1)C)C1(OCCNC1)C.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9262373
LogD (pH = 7.4)
-0.26029
Log P
0.14710954
Molar Refractivity
47.4066
Polarizability
17.959316
Polar Surface Area
60.18
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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